Alternatives and similar repositories for MolVS:

Users that are interested in MolVS are comparing it to the libraries listed below

• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆154Updated last month
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆136Updated last year
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆209Updated last year
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆197Updated 5 months ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆155Updated 6 months ago
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆173Updated last year
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆111Updated last year
• connorcoley / scscore
  ☆95Updated 4 years ago
• greglandrum / rdkit_blog
  RDKit related blog posts, notebooks, and data.
  ☆126Updated this week
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆86Updated 4 months ago
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆221Updated last month
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆136Updated 2 months ago
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆164Updated 2 weeks ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆183Updated 3 weeks ago
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆109Updated 4 years ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆104Updated 8 months ago
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆216Updated 2 months ago
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆147Updated last year
• AstexUK / ESP_DNN
  A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
  ☆87Updated last year
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆113Updated last year
• chembl / FPSim2
  Simple package for fast molecular similarity searches
  ☆122Updated 3 weeks ago
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆97Updated 6 months ago
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆140Updated 2 months ago
• MolecularAI / ReinventCommunity
  ☆159Updated 2 years ago
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆163Updated 6 months ago
• CDDLeiden / DrugEx
  De Novo Drug Design with RNNs and Transformers
  ☆133Updated 2 months ago
• EBjerrum / rdeditor
  Simple RDKit molecule editor GUI using PySide
  ☆144Updated last month
• bp-kelley / descriptastorus
  Descriptor computation(chemistry) and (optional) storage for machine learning
  ☆244Updated 3 months ago
• MolecularAI / QSARtuna
  QSARtuna: QSAR model building with the optuna framework
  ☆114Updated 3 months ago
• oxpig / DeLinker
  ☆121Updated 2 years ago